#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005327.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2005327
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2178
_journal_page_last  2180
_publ_section_title
;
(Cyclohexylamine-N){2-[(2-thiophenyl)iminomethyl]phenolato-O,N,S}nickel(II)
;
_chemical_formula_iupac  '[Ni(C13 H9 N1 O1 S1)(C6 H13 N1)]'
_chemical_formula_moiety  'C19 H22 N2 Ni O S'
_chemical_formula_sum  'C19 H22 N2 Ni O S'
_chemical_formula_weight  385.17
_symmetry_cell_setting  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
_cell_length_a  14.293(1)
_cell_length_b  5.980(1)
_cell_length_c  21.660(2)
_cell_angle_alpha  90.
_cell_angle_beta  106.58(4)
_cell_angle_gamma  90.
_cell_volume  1774.4(6)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.442
_cell_measurement_temperature  295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_b_iso_or_equiv
 Ni 0.55660(6) 0.0501(2) 0.36678(4) 3.66(2)
 S1 0.5021(1) 0.2648(3) 0.42812(8) 4.75(4)
 O1 0.6107(3) -0.1490(8) 0.3216(2) 4.3(1)
 N1 0.5035(3) 0.2426(9) 0.2974(2) 3.6(1)
 N2 0.6097(4) -0.156(1) 0.4379(2) 4.4(1)
 C1 0.6145(4) -0.133(1) 0.2624(3) 3.9(1)
 C2 0.6627(4) -0.300(1) 0.2373(3) 4.7(2)
 C3 0.6734(5) -0.283(1) 0.1766(3) 5.3(2)
 C4 0.6354(5) -0.100(1) 0.1373(3) 5.5(2)
 C5 0.5866(5) 0.061(1) 0.1601(3) 5.2(2)
 C6 0.5741(4) 0.050(1) 0.2221(3) 3.9(1)
 C7 0.5209(4) 0.223(1) 0.2421(3) 4.1(1)
 C8 0.4435(4) 0.425(1) 0.3066(3) 3.7(1)
 C9 0.3932(4) 0.572(1) 0.2589(3) 4.5(2)
 C10 0.3396(5) 0.745(1) 0.2727(3) 5.1(2)
 C11 0.3350(5) 0.776(1) 0.3347(3) 5.3(2)
 C12 0.3836(5) 0.631(1) 0.3829(3) 4.8(2)
 C13 0.4376(4) 0.452(1) 0.3694(3) 4.0(1)
 C14A 0.7206(6) -0.147(2) 0.4655(4) 4.0(2)
 C15A 0.757(1) -0.346(4) 0.5085(9) 4.7(4)
 C16A 0.861(1) -0.311(3) 0.5477(7) 8.4(4)
 C17A 0.884(1) -0.094(3) 0.5771(7) 8.1(4)
 C18A 0.855(2) 0.112(4) 0.536(1) 6.0(5)
 C19A 0.7568(8) 0.083(2) 0.4875(5) 5.7(3)
 C14B 0.697(1) -0.103(3) 0.4912(8) 4.1(4)
 C15B 0.7399(7) -0.305(2) 0.5288(5) 5.1(2)
 C16B 0.832(2) -0.267(4) 0.582(1) 5.5(5)
 C17B 0.903(1) -0.114(3) 0.5653(8) 4.1(4)
 C18B 0.8735(8) 0.071(2) 0.5117(5) 5.6(2)
 C19B 0.776(1) 0.003(4) 0.463(1) 5.5(5)
 H2 0.685 -0.431 0.261 7.3
 H3 0.711 -0.391 0.162 6.8
 H4 0.644 -0.092 0.095 7.1
 H5 0.558 0.180 0.132 6.6
 H7 0.495 0.336 0.211 5.5
 H9 0.397 0.554 0.216 6.7
 H10 0.305 0.843 0.240 8.0
 H11 0.300 0.898 0.345 6.7
 H12 0.379 0.651 0.426 7.8
_cod_database_code 2005327